2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide

C24H28N2O2S — CID 20855286

IUPAC2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCSc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc1
InChIInChI=1S/C24H28N2O2S/c1-29-20-12-10-17(11-13-20)14-15-25-23(27)21-9-5-6-18-16-26(24(28)22(18)21)19-7-3-2-4-8-19/h5-6,9-13,19H,2-4,7-8,14-16H2,1H3,(H,25,27)
InChIKeyXEJGOPZHKHBGEH-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.67
Rot. Bonds6

About 2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide

2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 20855286) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID20855286
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCSc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc1
InChIInChI=1S/C24H28N2O2S/c1-29-20-12-10-17(11-13-20)14-15-25-23(27)21-9-5-6-18-16-26(24(28)22(18)21)19-7-3-2-4-8-19/h5-6,9-13,19H,2-4,7-8,14-16H2,1H3,(H,25,27)
InChIKeyXEJGOPZHKHBGEH-UHFFFAOYSA-N
XLogP4.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide (CID 20855286) is 2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide is CSc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc1.
What is the InChIKey of 2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is XEJGOPZHKHBGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-29-20-12-10-17(11-13-20)14-15-25-23(27)21-9-5-6-18-16-26(24(28)22(18)21)19-7-3-2-4-8-19/h5-6,9-13,19H,2-4,7-8,14-16H2,1H3,(H,25,27).
What are the key properties of 2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide?
2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 20855286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).